N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C27H28FN5O3 — CID 56928910

IUPACN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)cc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H28FN5O3/c1-16-12-17(4-11-21(16)26(34)31-19-7-8-19)23-14-29-25-22(30-15-27(2,3)35)13-24(32-33(23)25)36-20-9-5-18(28)6-10-20/h4-6,9-14,19,30,35H,7-8,15H2,1-3H3,(H,31,34)
InChIKeyWDQGQXRVEBRSKH-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.71
Rot. Bonds8

About N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 56928910) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID56928910
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)cc4)nn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H28FN5O3/c1-16-12-17(4-11-21(16)26(34)31-19-7-8-19)23-14-29-25-22(30-15-27(2,3)35)13-24(32-33(23)25)36-20-9-5-18(28)6-10-20/h4-6,9-14,19,30,35H,7-8,15H2,1-3H3,(H,31,34)
InChIKeyWDQGQXRVEBRSKH-UHFFFAOYSA-N
XLogP4.71
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 56928910) is N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Oc4ccc(F)cc4)nn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is WDQGQXRVEBRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16-12-17(4-11-21(16)26(34)31-19-7-8-19)23-14-29-25-22(30-15-27(2,3)35)13-24(32-33(23)25)36-20-9-5-18(28)6-10-20/h4-6,9-14,19,30,35H,7-8,15H2,1-3H3,(H,31,34).
What are the key properties of N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 489.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-fluorophenoxy)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 56928910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).